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145441-17-4 molecular structure
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5-acetyl-1,2-oxazole-3-carboxylic acid

ChemBase ID: 77790
Molecular Formular: C6H5NO4
Molecular Mass: 155.1082
Monoisotopic Mass: 155.02185765
SMILES and InChIs

SMILES:
n1c(C(=O)O)cc(o1)C(=O)C
Canonical SMILES:
OC(=O)c1noc(c1)C(=O)C
InChI:
InChI=1S/C6H5NO4/c1-3(8)5-2-4(6(9)10)7-11-5/h2H,1H3,(H,9,10)
InChIKey:
BPFNHNJYQWTXHY-UHFFFAOYSA-N

Cite this record

CBID:77790 http://www.chembase.cn/molecule-77790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-1,2-oxazole-3-carboxylic acid
IUPAC Traditional name
5-acetyl-1,2-oxazole-3-carboxylic acid
Synonyms
5-Acetyl-3-carboxyisoxazole
5-Acetylisoxazole-3-carboxylic acid
CAS Number
145441-17-4
MDL Number
MFCD11035732
PubChem SID
162042655
PubChem CID
17867521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15990 external link Add to cart Please log in.
Data Source Data ID
PubChem 17867521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8931077  H Acceptors
H Donor LogD (pH = 5.5) -1.7534661 
LogD (pH = 7.4) -3.3582656  Log P -0.1411269 
Molar Refractivity 34.6645 cm3 Polarizability 12.650878 Å3
Polar Surface Area 80.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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